2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid

C30H29F3N2O4 — CID 78011291

About 2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid

2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 78011291) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
• PubChem CID: 78011291
• Molecular Formula: C30H29F3N2O4
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.21
• IUPAC Name: 2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
• SMILES: Cc1c(C)n(Cc2cccc(OC(C)C(=O)O)c2)c2ccc(C(=O)NC(C)c3ccc(C(F)(F)F)cc3)cc12
• InChI: InChI=1S/C30H29F3N2O4/c1-17-19(3)35(16-21-6-5-7-25(14-21)39-20(4)29(37)38)27-13-10-23(15-26(17)27)28(36)34-18(2)22-8-11-24(12-9-22)30(31,32)33/h5-15,18,20H,16H2,1-4H3,(H,34,36)(H,37,38)
• InChIKey: UJDJWVXKMUZQKW-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (CID 78011291) is 2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.

What is the SMILES notation for 2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?

The canonical SMILES for 2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2cccc(OC(C)C(=O)O)c2)c2ccc(C(=O)NC(C)c3ccc(C(F)(F)F)cc3)cc12.

What is the InChIKey of 2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?

The InChIKey is UJDJWVXKMUZQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O4/c1-17-19(3)35(16-21-6-5-7-25(14-21)39-20(4)29(37)38)27-13-10-23(15-26(17)27)28(36)34-18(2)22-8-11-24(12-9-22)30(31,32)33/h5-15,18,20H,16H2,1-4H3,(H,34,36)(H,37,38).

What are the key properties of 2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?

2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 538.57 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 78011291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).